Keywords: اتصال محکم; Borophene; Tight binding; Electronic band structure; Density of states;
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Keywords: اتصال محکم; Graphene nanoribbons; Boron nitride nanoribbons; Tight binding; Thermal conductivity; Heat capacity; Magnetic susceptibility;
Keywords: اتصال محکم; Silicon carbide nanotubes; Tight binding; Electronic structure; Optical properties;
Keywords: اتصال محکم; BN/graphene/BN trilayers; Tight binding; Electronic structure; Electrical conductivity; Heat capacity; Thermal conductivity;
Keywords: اتصال محکم; Band warping; Non-parabolicity; Dirac points; Electronic band structure; Tight binding; Nearly Free Electron Model;
Keywords: اتصال محکم; ARPES; Intensity distribution; Matrix elements; Dichroism; Fourier transform; Tight binding;
Keywords: اتصال محکم; Tight binding; Hubbard model; Exact diagonalization; GPU; CUDA; MIC; Xeon Phi;
Keywords: اتصال محکم; Boron nitride nanotubes; Tight binding; Electronic structure; Doping
Keywords: اتصال محکم; Nanotubes; Tight binding; Electronic structure; Doping;
Keywords: اتصال محکم; Tight binding; Energy levels; Hydrogenated silicon; Nanoclusters; Bulk properties; Optical properties
Linear giant Stark effect in WSe2 nanoribbons
Keywords: اتصال محکم; WSe2 nanoribbon; Tight binding; Electric field; Stark effect; Spin polarization; Exchange interaction;
Enhanced electrical conductivity in graphene and boron nitride nanoribbons in large electric fields
Keywords: اتصال محکم; Graphene nanoribbons; Boron nitride nanoribbos; Tight binding; Green function; Electrical conductivity; Electric field;
Electronic transport properties and first-principles study of graphene/h-BN and h-BN bilayers
Keywords: اتصال محکم; Tight binding; Density functional theory; Hexagonal boron-nitride; Electronic transport properties;
Modeling and calculation of RKKY exchange coupling to explain Ti-vacancy-induced ferromagnetism in Ta-doped TiO2
Keywords: اتصال محکم; Anatase TiO2; Ferromagnetism; Mean-field theory; RKKY; Tight binding; Ti-vacancies;
Bias induced modulation of electrical and thermal conductivity and heat capacity of BN and BN/graphene bilayers
Keywords: اتصال محکم; BN/graphene bilayers; Tight binding; Electronic structure; Electrical conductivity; Heat capacity; Thermal conductivity;
Thermoelectric transport calculations using the Landauer approach, ballistic quantum transport simulations, and the Buttiker approximation
Keywords: اتصال محکم; Thermoelecric; CdTe; Seebeck coefficient; Conductivity; Thermal conductivity; Charge carrier transport; Landauer approach; Tight binding; Buttiker approximation; Greens functions;
Effect of d-orbitals on the energy gap of group-III nitrides nanostructures
Keywords: اتصال محکم; Tight binding; III-nitride; Band structure; Nanotube; Nanoribbon;
Extension of the NRL tight-binding method to include f orbitals and applications in Th, Ac, La and Yb
Keywords: اتصال محکم; Tight binding; f-electron states; Band structure
Electronic properties of α-graphyne nanoribbons under the electric field effect
Keywords: اتصال محکم; Graphyne; Tight binding; Nanoribbon; Electronic structure; Band gap
Electronic transport properties of linear nC20 (nâ¤5) oligomers: Theoretical investigation
Keywords: اتصال محکم; Oligomer; Fullerene; Tight binding;
Coordination-resolved local bond relaxation, electron binding-energy shift, and Debye temperature of Ir solid skins
Keywords: اتصال محکم; XPS; Ir surface; BOLS; Tight binding;
A frustration based model of the structural glass transition in As2Se3
Keywords: اتصال محکم; Landau free energy; Tight binding; Glass transition
Device characteristics and tight binding based modeling of bilayer graphene field-effect transistor
Keywords: اتصال محکم; Tight binding; Bilayer graphene; Field-effect transistor
Optical absorption of zigzag single walled boron nitride nanotubes in axial magnetic field
Keywords: اتصال محکم; Tight binding; Boron nitride nanotube; Optical absorption properties; Axial magnetic field;
A new lower limit for the bond breaking strains of defect-free carbon nanotubes: Tight binding MD simulation study
Keywords: اتصال محکم; Carbon nanotube; Tight binding; Molecular dynamic simulation; Strain;
Estimation of the Young’s modulus of single-walled carbon nanotubes under electric field using tight-binding method
Keywords: اتصال محکم; Carbon nanotube; Tight binding; Young’s modulus
Predicted electronic and structural properties of BxIn1âxAs
Keywords: اتصال محکم; BAs; InAs; Boron alloy; Tight binding; Bowing; Elastic constants;
Magnetic properties of deformed superconductors
Keywords: اتصال محکم; Superconductors; Pinning; Screw dislocation; Tight binding
Efficient self-consistency for magnetic tight binding
Keywords: اتصال محکم; Tight binding; Magnetism; Charge mixing
Pure, Si and sp3-C-doped graphene nanoflakes: A numerical study of density of states
Keywords: اتصال محکم; Graphene; Electronic density of states; Tight binding; Conductivity
Linear optical response of carbon nanotubes under axial magnetic field
Keywords: اتصال محکم; Tight binding; Nanotube; Optical properties; Axial magnetic effect; Electronic properties;
SWCNTs: A fast method to calculate the band gap under lattice deformation
Keywords: اتصال محکم; 73.20.At; 71.15.Ap; 71.20.Tx; 73.61.Wp; Tensile; Torsion; Tight binding; Symmetry; Band gap;
Properties of bcc metals by tight-binding total energy simulations
Keywords: اتصال محکم; Tight binding; Band calculations; Atomic defects; Alloys
Quinolinol and peptide inhibitors of zinc protease in botulinum neurotoxin A: Effects of zinc ion and peptides on inhibition
Keywords: اتصال محکم; Zinc protease; Inhibitor; Quinolinol; Peptide; Botulinum; Neurotoxin; Slow binding; Tight binding; Molecular modeling; Fluorescence titration;
Interaction of carbon clusters with Ni(1 0 0): Application to the nucleation of carbon nanotubes
Keywords: اتصال محکم; Computer simulations; Monte Carlo simulations; Adhesion; Catalysis; Nucleation; Carbon nanotubes; Nickel; Tight binding;
Bond-breaking electron transfer of diatomic reactants at metal electrodes
Keywords: اتصال محکم; Electron transfer; Bond breaking; Catalysis; Green functions; Tight binding;
Biochemical characterization of an aspartic protease from Vigna radiata: Kinetic interactions with the classical inhibitor pepstatin implicating a tight binding mechanism
Keywords: اتصال محکم; Aspartic protease; Pepstatin; Tight binding; Competitive inhibition
Molecular basis of interactions of cholinesterases with tight binding inhibitors
Keywords: اتصال محکم; Acetylcholinesterase; Click chemistry; Conformational flexibility; Fasciculin; Femtomolar inhibitors; Interaction kinetics; Reversible inhibition; Tight binding; Triazole inhibitors; Trifluoroacetophenone;
Density functional based calculations for Fen (n⩽32)
Keywords: اتصال محکم; 31.10.+z; 31.25.Ew; 36.40.âc; 33.15.Kr; Transition metal; Clusters; DFT; Tight binding; Genetic algorithm;